methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate

C25H31ClFN8O2+ — CID 156707979

About methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate

methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 156707979) has the molecular formula C25H31ClFN8O2+ and a molecular weight of 530.03 g/mol. Its IUPAC name is methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate
• PubChem CID: 156707979
• Molecular Formula: C25H31ClFN8O2+
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.22
• IUPAC Name: methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate
• SMILES: CCN1C=CC(Cl)=C(F)/C1=C(/N)CNCC1=CN(Cc2cn3cc(C4CC4)cc(C(=O)OC)c3n2)[NH2+]N1
• InChI: InChI=1S/C25H30ClFN8O2/c1-3-33-7-6-20(26)22(27)23(33)21(28)10-29-9-17-13-35(32-31-17)14-18-12-34-11-16(15-4-5-15)8-19(24(34)30-18)25(36)37-2/h6-8,11-13,15,29,31-32H,3-5,9-10,14,28H2,1-2H3/p+1/b23-21-
• InChIKey: ALAQEMUTPGUEOG-LNVKXUELSA-O
• XLogP: 1.67
• TPSA: 116.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate?

The IUPAC name of methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate (CID 156707979) is methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate.

What is the SMILES notation for methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate?

The canonical SMILES for methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate is CCN1C=CC(Cl)=C(F)/C1=C(/N)CNCC1=CN(Cc2cn3cc(C4CC4)cc(C(=O)OC)c3n2)[NH2+]N1.

What is the InChIKey of methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate?

The InChIKey is ALAQEMUTPGUEOG-LNVKXUELSA-O. The full InChI is InChI=1S/C25H30ClFN8O2/c1-3-33-7-6-20(26)22(27)23(33)21(28)10-29-9-17-13-35(32-31-17)14-18-12-34-11-16(15-4-5-15)8-19(24(34)30-18)25(36)37-2/h6-8,11-13,15,29,31-32H,3-5,9-10,14,28H2,1-2H3/p+1/b23-21-.

What are the key properties of methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate?

methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 530.03 g/mol, XLogP of 1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[[[(2Z)-2-amino-2-(4-chloro-1-ethyl-3-fluoro-2-pyridinylidene)ethyl]amino]methyl]-1,2-dihydrotriazol-2-ium-3-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 156707979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).